GENERAL INFO

Title: 000056295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36704
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 N 1 O 9 S 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1864.60228704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4068 3.6017 -2.9748 4.6890

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.0543 -181.9557 -172.1606 27.1653 -3.4371 12.3674

JOB |

Energies

Energy Value Units
SCF Done: -1864.60223986 Eh
Zero-point correction 0.380114 Eh
Thermal correction to Energy 0.411293 Eh
Thermal correction to Enthalpy 0.412237 Eh
Thermal correction to Gibbs Free Energy 0.314133 Eh
Sum of electronic and zero-point Energies -1864.222126 Eh
Sum of electronic and thermal Energies -1864.190947 Eh
Sum of electronic and thermal Enthalpies -1864.190002 Eh
Sum of electronic and thermal Free Energies -1864.288107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3776 3.8057 -2.7135 4.6893

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.0046 -181.1486 -169.9944 26.7528 -2.4583 11.0351

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